3-methyl-4-nitro-1,2-benzothiazol-5-ol

C8H6N2O3S — CID 12609198

IUPAC3-methyl-4-nitro-1,2-benzothiazol-5-ol
SMILESCc1nsc2ccc(O)c([N+](=O)[O-])c12
InChIInChI=1S/C8H6N2O3S/c1-4-7-6(14-9-4)3-2-5(11)8(7)10(12)13/h2-3,11H,1H3
InChIKeyFNNPLYUFQYUUFV-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.22
Rot. Bonds1

About 3-methyl-4-nitro-1,2-benzothiazol-5-ol

3-methyl-4-nitro-1,2-benzothiazol-5-ol (PubChem CID 12609198) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-methyl-4-nitro-1,2-benzothiazol-5-ol.

Molecular Properties

Compound Name3-methyl-4-nitro-1,2-benzothiazol-5-ol
PubChem CID12609198
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name3-methyl-4-nitro-1,2-benzothiazol-5-ol
SMILESCc1nsc2ccc(O)c([N+](=O)[O-])c12
InChIInChI=1S/C8H6N2O3S/c1-4-7-6(14-9-4)3-2-5(11)8(7)10(12)13/h2-3,11H,1H3
InChIKeyFNNPLYUFQYUUFV-UHFFFAOYSA-N
XLogP2.22
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1,2-benzothiazol-5-ol?
The IUPAC name of 3-methyl-4-nitro-1,2-benzothiazol-5-ol (CID 12609198) is 3-methyl-4-nitro-1,2-benzothiazol-5-ol.
What is the SMILES notation for 3-methyl-4-nitro-1,2-benzothiazol-5-ol?
The canonical SMILES for 3-methyl-4-nitro-1,2-benzothiazol-5-ol is Cc1nsc2ccc(O)c([N+](=O)[O-])c12.
What is the InChIKey of 3-methyl-4-nitro-1,2-benzothiazol-5-ol?
The InChIKey is FNNPLYUFQYUUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c1-4-7-6(14-9-4)3-2-5(11)8(7)10(12)13/h2-3,11H,1H3.
What are the key properties of 3-methyl-4-nitro-1,2-benzothiazol-5-ol?
3-methyl-4-nitro-1,2-benzothiazol-5-ol has a molecular weight of 210.21 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1,2-benzothiazol-5-ol is sourced from PubChem (CID 12609198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).